<div dir="ltr">Hello Marcel,<br>Thanks for the help. But can you tell me how it works?<br><br><div class="gmail_quote">On Thu, Aug 7, 2008 at 11:02 AM, Marcel Mohr <span dir="ltr"><<a href="mailto:marcel@physik.tu-berlin.de">marcel@physik.tu-berlin.de</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div class="Ih2E3d">On Thu, 7 Aug 2008, Bipul Rakshit wrote:<br>
<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
And what is /awk/java/whathever_you_are_familiar_with ?<br>
</blockquote>
<br></div>
I am afraid I can't help you there.<br>
I do also not know what /awk/java/whatever_I_am_familar_with is,<br>
but do know a little python,<br>
In the attachment is a skript, that calculates the k-points along several endpoints ("points"), with "fineness", the number of k-points in between.<br>
<br>
Cheers Marcel<div><div></div><div class="Wj3C7c"><br>
<br>
<br>
<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<br>
thanks<br>
<br>
<br>
On Thu, Aug 7, 2008 at 9:45 AM, Stefano de Gironcoli <<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>> wrote:<br>
1.) change the plotting range given in input to your plotting routine<br>
2.) write a 5-10 line fortran_code/bash_script<br>
/awk/java/whathever_you_are_familiar_with that makes this trivial task<br>
for you and feed the resulting data to pw.x<br>
best regards,<br>
Stefano<br>
<br>
<br>
Bipul Rakshit wrote:<br>
> Hello PWscf users,<br>
> I have a question about the band structure.<br>
> 1. I have plotted the band structure of ScSb. There i found that in<br>
> that post script file it draw the band very near the fermi level<br>
> (-12.0:3.0) only. But if I want the bands range say -20:20, what and<br>
> where I have to change?<br>
><br>
> 2. I have given the K-points as used in Si calculation in examples, in<br>
> my ScSb file. It works well. But I am also using SIESTA, where we<br>
> mention the k-points as below<br>
><br>
> BandLinesScale pi/a<br>
> %block BandLines # These are comments<br>
> 1 0.000 0.000 0.000 \Gamma # Begin at Gamma<br>
> 25 2.000 0.000 0.000 X # 25 points from Gamma to X<br>
> 10 2.000 1.000 0.000 W # 10 points from X to W<br>
> 15 1.000 1.000 1.000 L # 15 points from W to L<br>
> 20 0.000 0.000 0.000 \Gamma # 20 points from L to Gamma<br>
> 25 1.500 1.500 1.500 K # 25 points from Gamma to K<br>
> %endblock BandLines<br>
><br>
> the first column after* %block BandLines* shows the number of points<br>
> between the given k-points (like 25 points between Gamma and X). In<br>
> this way we dont have to mention all the k-points and we get a smooth<br>
> graph. But in pwscf I have to mention all the k-points in order to get<br>
> a smooth graph as in the example of Si.<br>
> So my question is, is there any way so that we have to mention only<br>
> the points at the zone boundary, and rest of the points it will take<br>
> automatically?<br>
><br>
> --<br>
> Bipul Rakshit<br>
> PhD Student,<br>
> Barkatullah University,<br>
> Bhopal 462026,<br>
> MP, India<br>
> ------------------------------------------------------------------------<br>
><br>
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--<br>
Bipul Rakshit<br>
PhD Student,<br>
Barkatullah University,<br>
Bhopal 462026,<br>
MP, India<br>
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</blockquote>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Bipul Rakshit<br>PhD Student, <br>Barkatullah University,<br>Bhopal 462026,<br>MP, India<br>
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